[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate

C19H17NO5S2 — CID 7267902

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1
InChIInChI=1S/C19H17NO5S2/c1-12-3-5-14(6-4-12)24-9-18(22)25-17-8-23-15(7-16(17)21)11-27-19-20-13(2)10-26-19/h3-8,10H,9,11H2,1-2H3
InChIKeyIPHJRVBUQLHJAV-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.99
Rot. Bonds7

About [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate (PubChem CID 7267902) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate
PubChem CID7267902
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1
InChIInChI=1S/C19H17NO5S2/c1-12-3-5-14(6-4-12)24-9-18(22)25-17-8-23-15(7-16(17)21)11-27-19-20-13(2)10-26-19/h3-8,10H,9,11H2,1-2H3
InChIKeyIPHJRVBUQLHJAV-UHFFFAOYSA-N
XLogP3.99
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate (CID 7267902) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate?
The InChIKey is IPHJRVBUQLHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S2/c1-12-3-5-14(6-4-12)24-9-18(22)25-17-8-23-15(7-16(17)21)11-27-19-20-13(2)10-26-19/h3-8,10H,9,11H2,1-2H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate has a molecular weight of 403.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 7267902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).